CAS RN: 882272-97-1
N,N-dibenzyl-6-chloro-5-nitropyrimidine-4-amine
- Product code: SSC-198758
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
882272-97-1 / N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
Basic Information
CAS
882272-97-1
Multi CAS
No
Molecular Formula
C18H15CLN4O2
Molecular Weight
354.800000
Exact Mass
354.088353
InChI
InChI=1S/C18H15ClN4O2/c19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKey
XCSYPIZZXNSJAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
96.47
TPSA
72.16
LogP / Solubility
WLOGP
4.25
MLOGP
3.75
XLogP3
4.4
Consensus LogP
4.13
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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